3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21F2NO5 — CID 170882353

IUPAC3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1c(F)ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1F
InChIInChI=1S/C25H21F2NO5/c1-32-23-20(26)11-10-14(22(23)27)12-21(24(29)30)28-25(31)33-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-11,19,21H,12-13H2,1H3,(H,28,31)(H,29,30)
InChIKeyHOAPMBUTIDVREV-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.51
Rot. Bonds7

About 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882353) has the molecular formula C25H21F2NO5 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882353
Molecular FormulaC25H21F2NO5
Molecular Weight453.44 g/mol
Exact Mass453.14
IUPAC Name3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1c(F)ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1F
InChIInChI=1S/C25H21F2NO5/c1-32-23-20(26)11-10-14(22(23)27)12-21(24(29)30)28-25(31)33-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-11,19,21H,12-13H2,1H3,(H,28,31)(H,29,30)
InChIKeyHOAPMBUTIDVREV-UHFFFAOYSA-N
XLogP4.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-(2,3-difluoro-6-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882190
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882353) is 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1c(F)ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1F.
What is the InChIKey of 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is HOAPMBUTIDVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO5/c1-32-23-20(26)11-10-14(22(23)27)12-21(24(29)30)28-25(31)33-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-11,19,21H,12-13H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 453.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).